3-(5-methyl-1H-1,3-benzodiazol-2-yl)propan-1-ol

• ChemBase ID: 144042
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: Cc1ccc2c(c1)nc([nH]2)CCCO
• Canonical SMILES: OCCCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C11H14N2O/c1-8-4-5-9-10(7-8)13-11(12-9)3-2-6-14/h4-5,7,14H,2-3,6H2,1H3,(H,12,13)
• InChIKey: JAGPUKBUCSGTCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-1,3-benzodiazol-2-yl)propan-1-ol
• IUPAC Traditional name: 3-(5-methyl-1H-1,3-benzodiazol-2-yl)propan-1-ol
• Synonyms: 3-(5-Methyl-1H-benzimidazol-2-yl)propan-1-ol; 3-(5-methyl-1H-benzimidazol-2-yl)propan-1-ol

Database IDs

• CAS Number: 13395-19-2
• MDL Number: MFCD06150295; MFCD20502471
• PubChem SID: 162238259
• PubChem CID: 4697731

CALCULATED PROPERTIES

• Acid pKa: 12.8027725
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6466383
• LogD (pH = 7.4): 1.5449644
• Log P: 1.604416
• Molar Refractivity: 55.607 cm^3
• Polarizability: 22.488997 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C11H14N2O

DETAILS

Sigma Aldrich - CBR00449

Other Notes
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Legal Information
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